N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide

C16H9F7N4O3 — CID 15335095

IUPACN-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C(=O)C(F)(F)F)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C16H9F7N4O3/c1-25(13(29)16(21,22)23)9-4-10(8(17)3-7(9)6-24)27-12(28)5-11(15(18,19)20)26(2)14(27)30/h3-5H,1-2H3
InChIKeyUYSWLJSOBLXZBJ-UHFFFAOYSA-N
MW438.26 g/mol
LogP2.09
Rot. Bonds2

About N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide

N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 15335095) has the molecular formula C16H9F7N4O3 and a molecular weight of 438.26 g/mol. Its IUPAC name is N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide
PubChem CID15335095
Molecular FormulaC16H9F7N4O3
Molecular Weight438.26 g/mol
Exact Mass438.06
IUPAC NameN-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C(=O)C(F)(F)F)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C16H9F7N4O3/c1-25(13(29)16(21,22)23)9-4-10(8(17)3-7(9)6-24)27-12(28)5-11(15(18,19)20)26(2)14(27)30/h3-5H,1-2H3
InChIKeyUYSWLJSOBLXZBJ-UHFFFAOYSA-N
XLogP2.09
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.26
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide (CID 15335095) is N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide is CN(C(=O)C(F)(F)F)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N.
What is the InChIKey of N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is UYSWLJSOBLXZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F7N4O3/c1-25(13(29)16(21,22)23)9-4-10(8(17)3-7(9)6-24)27-12(28)5-11(15(18,19)20)26(2)14(27)30/h3-5H,1-2H3.
What are the key properties of N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide?
N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 438.26 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 15335095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).